2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid

C11H11ClO3 — CID 131474693

IUPAC2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)C(Cl)c1ccccc1CC(=O)O
InChIInChI=1S/C11H11ClO3/c1-7(13)11(12)9-5-3-2-4-8(9)6-10(14)15/h2-5,11H,6H2,1H3,(H,14,15)
InChIKeySKQADIFIQXTGNQ-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.18
Rot. Bonds4

About 2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid

2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid (PubChem CID 131474693) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
PubChem CID131474693
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)C(Cl)c1ccccc1CC(=O)O
InChIInChI=1S/C11H11ClO3/c1-7(13)11(12)9-5-3-2-4-8(9)6-10(14)15/h2-5,11H,6H2,1H3,(H,14,15)
InChIKeySKQADIFIQXTGNQ-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid
CID 131265388
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456
2-[2-(dihydroxymethyl)phenyl]acetic acid
CID 178118262
1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
CID 130925789
2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 170837532
1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
CID 130837007
3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
CID 170837652
1-chloro-1-phenylpropan-2-one;ethane
CID 143290485
2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid
CID 105479177
2-[2-[(1R)-1,2-diaminoethyl]phenyl]acetic acid
CID 66516484
1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
CID 130936777
CID 172781038
CID 172781038

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid (CID 131474693) is 2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid is CC(=O)C(Cl)c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid?
The InChIKey is SKQADIFIQXTGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-7(13)11(12)9-5-3-2-4-8(9)6-10(14)15/h2-5,11H,6H2,1H3,(H,14,15).
What are the key properties of 2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid?
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid has a molecular weight of 226.66 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 131474693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).